1-(3,4-dimethylphenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-[(phenylmethyl)amino]-3-sulfanyl-prop-2-en-1-one

Systemtic Name: 1-(3,4-dimethylphenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-[(phenylmethyl)amino]-3-sulfanyl-prop-2-en-1-one Openeye Name: 3-(benzylamino)-1-(3,4-dimethylphenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanyl-prop-2-en-1-one CAS Name: 1-(3,4-dimethylphenyl)-3-mercapto-2-(3-methyl-1-pyridin-1-iumyl)-3-[(phenylmethyl)amino]-2-propen-1-one IUPAC Name: 3-(benzylamino)-1-(3,4-dimethylphenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylprop-2-en-1-one Traditional Name: 3-(benzylamino)-1-(3,4-dimethylphenyl)-3-mercapto-2-(3-methylpyridin-1-ium-1-yl)prop-2-en-1-one Formula: C24H25N2OS+ MolecularWeight: 389.5331

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C[N+](=CC=C1)C(=C(NCC2=CC=CC=C2)S)C(=O)C3=CC(=C(C=C3)C)C

Isomeric SMILES

CC1=C[N+](=CC=C1)C(=C(NCC2=CC=CC=C2)S)C(=O)C3=CC(=C(C=C3)C)C

InChI

InChI=1S/C24H24N2OS/c1-17-8-7-13-26(16-17)22(23(27)21-12-11-18(2)19(3)14-21)24(28)25-15-20-9-5-4-6-10-20/h4-14,16H,15H2,1-3H3,(H-,25,27,28)/p+1